8HCK
NMR fragment-based screening against the two PDZ do-mains of MDA-9
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-21 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 41 2 2 |
| Unit cell lengths | 49.353, 49.353, 75.254 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.587 - 2.000 |
| R-factor | 0.2368 |
| Rwork | 0.232 |
| R-free | 0.26440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n99 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.879 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.590 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.056 | 0.535 |
| Number of reflections | 7824 | 504 |
| <I/σ(I)> | 37.3 | |
| Completeness [%] | 99.9 | |
| Redundancy | 19 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293.15 | e.g.Cobalt chlonde hexahydrate, MES monohydrate, Ammouium sulfate. |
